4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C22H29N3O3S — CID 99968784

IUPAC4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1
InChIInChI=1S/C22H29N3O3S/c1-16-5-8-19(9-6-16)18(3)23-22(26)20-10-7-17(2)21(15-20)29(27,28)25-13-11-24(4)12-14-25/h5-10,15,18H,11-14H2,1-4H3,(H,23,26)/t18-/m1/s1
InChIKeyWWLFJTAXSHWAHE-GOSISDBHSA-N
MW415.56 g/mol
LogP2.73
Rot. Bonds5

About 4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 99968784) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID99968784
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1
InChIInChI=1S/C22H29N3O3S/c1-16-5-8-19(9-6-16)18(3)23-22(26)20-10-7-17(2)21(15-20)29(27,28)25-13-11-24(4)12-14-25/h5-10,15,18H,11-14H2,1-4H3,(H,23,26)/t18-/m1/s1
InChIKeyWWLFJTAXSHWAHE-GOSISDBHSA-N
XLogP2.73
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 93486226
N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968747
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968748
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968791
N-[1-(4-ethylphenyl)ethyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 133166385
4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(1-phenylethyl)benzamide
CID 132666739
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide
CID 28635502
N-[(1R)-1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969605
N-[1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 132664899
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 26172084
4-methyl-N-[(2R)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 8923305
4-methyl-N-[1-(4-methylphenyl)ethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 43905231

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of 4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 99968784) is 4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for 4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is Cc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1.
What is the InChIKey of 4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is WWLFJTAXSHWAHE-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-16-5-8-19(9-6-16)18(3)23-22(26)20-10-7-17(2)21(15-20)29(27,28)25-13-11-24(4)12-14-25/h5-10,15,18H,11-14H2,1-4H3,(H,23,26)/t18-/m1/s1.
What are the key properties of 4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 415.56 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 99968784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).